LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_Wagner_2007_Cu__SM_521856783904_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 -58.8217 0) to (20.7953 58.8217 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67145 4.45591 5.11945 Created 530 atoms create_atoms CPU = 0.000369787 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67145 4.45591 5.11945 Created 530 atoms create_atoms CPU = 0.000222921 secs 530 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXj7WBN9/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXj7WBN9/Cu.meam with DATE: 2007-06-11 System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 7 40 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 12 atoms, new total = 1048 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 7 40 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 12.3 | 12.3 | 12.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3678.5916 0 -3678.5916 2431.9718 20 0 -3693.6143 0 -3693.6143 -2648.7983 Loop time of 0.325932 on 1 procs for 20 steps with 1048 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3678.59161831 -3693.61258801 -3693.61433312 Force two-norm initial, final = 29.6142 0.636456 Force max component initial, final = 10.1936 0.118271 Final line search alpha, max atom move = 0.19448 0.0230014 Iterations, force evaluations = 20 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32303 | 0.32303 | 0.32303 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017715 | 0.0017715 | 0.0017715 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001133 | | | 0.35 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5357 ave 5357 max 5357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40580 ave 40580 max 40580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81160 ave 81160 max 81160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81160 Ave neighs/atom = 77.4427 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.3 | 12.3 | 12.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -3693.6143 0 -3693.6143 -2648.7983 12524.384 22 0 -3693.6396 0 -3693.6396 208.07785 12498.141 Loop time of 0.0318329 on 1 procs for 2 steps with 1048 atoms 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3693.61433312 -3693.63933942 -3693.63956437 Force two-norm initial, final = 34.0577 0.739153 Force max component initial, final = 25.281 0.294836 Final line search alpha, max atom move = 0.000392227 0.000115643 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031255 | 0.031255 | 0.031255 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004458 | | | 1.40 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5315 ave 5315 max 5315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40580 ave 40580 max 40580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81160 ave 81160 max 81160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81160 Ave neighs/atom = 77.4427 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 7 40 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.17 | 11.17 | 11.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3693.6396 0 -3693.6396 208.07785 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1048 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5315 ave 5315 max 5315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40580 ave 40580 max 40580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81160 ave 81160 max 81160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81160 Ave neighs/atom = 77.4427 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.17 | 11.17 | 11.17 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -3693.6396 -3693.6396 20.772088 117.64332 5.1144389 208.07785 208.07785 -3.4446932 589.91936 37.7589 2.3525344 551.18782 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1048 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5315 ave 5315 max 5315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40580 ave 40580 max 40580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81160 ave 81160 max 81160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81160 Ave neighs/atom = 77.4427 Neighbor list builds = 0 Dangerous builds = 0 1048 -3693.63956437325 eV 2.35253436649489 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00